#------------------------------------------------------------------------------
#$Date: 2019-08-20 07:07:28 +0300 (Tue, 20 Aug 2019) $
#$Revision: 217609 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/02/17/2021750.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2021750
loop_
_publ_author_name
'An, Yanyan'
'Lu, Liping'
'Zhu, Miaoli'
_publ_section_title
;
 Three new ZnII coordination polymers constructed from a semi-rigid
 tricarboxylic acid: structural changes caused by flexibility and
 luminescence sensing for hexavalent chromate anions
;
_journal_coeditor_code           SK3729
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2053229619011069
_journal_volume                  75
_journal_year                    2019
_chemical_formula_iupac
'[Zn5 (C16 H9 O7)2 (C H O2)2 (O H)2 (C10 H8 N2)4 (H2 O)2]'
_chemical_formula_moiety         'C74 H58 N8 O22 Zn5'
_chemical_formula_sum            'C74 H58 N8 O22 Zn5'
_chemical_formula_weight         1738.13
_chemical_name_systematic
Poly[diaquatetrakis(4,4'-bipyridine)bis[μ₆-5-(4-carboxylatobenzyloxy)isophthalato]di-μ₃-formato-di-μ₃-hydroxido-pentazinc(II)]
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                99.5851(12)
_cell_angle_beta                 99.7806(12)
_cell_angle_gamma                100.1465(11)
_cell_formula_units_Z            1
_cell_length_a                   10.7681(4)
_cell_length_b                   11.4698(5)
_cell_length_c                   14.7034(6)
_cell_measurement_reflns_used    9858
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      28.25
_cell_measurement_theta_min      2.93
_cell_volume                     1725.11(12)
_computing_cell_refinement
;
SAINT (Bruker, 2012)
;
_computing_data_collection
;
APEX2 (Bruker, 2012)
;
_computing_data_reduction
;
SAINT (Bruker, 2012)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXL2014 (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0206
_diffrn_reflns_av_unetI/netI     0.0259
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            24269
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.272
_diffrn_reflns_theta_min         2.933
_exptl_absorpt_coefficient_mu    1.800
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.5784
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2001)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.673
_exptl_crystal_description       rod
_exptl_crystal_F_000             884
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.465
_refine_diff_density_min         -0.486
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     493
_refine_ls_number_reflns         8473
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.113
_refine_ls_R_factor_all          0.0377
_refine_ls_R_factor_gt           0.0293
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0245P)²+1.5092P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0651
_refine_ls_wR_factor_ref         0.0688
_reflns_number_gt                7343
_reflns_number_total             8473
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            sk3729sup1.cif
_cod_data_source_block           III
_cod_database_code               2021750
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.533
_shelx_estimated_absorpt_t_max   0.840
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
Zn Zn1 0.41943(2) 0.58030(2) 0.33152(2) 0.01857(6) Uani d 1
Zn Zn2 0.51593(2) 0.52993(2) 0.12432(2) 0.01831(6) Uani d 1
Zn Zn3 0.0000 0.5000 0.0000 0.01952(7) Uani d 1
N N1 0.43156(16) 0.40180(15) 0.36475(12) 0.0247(3) Uani d 1
N N2 0.43322(16) -0.21871(15) 0.34854(13) 0.0284(4) Uani d 1
N N3 0.52248(16) 0.72038(14) 0.12356(12) 0.0234(3) Uani d 1
N N4 0.52418(16) 1.33970(14) 0.12285(12) 0.0250(3) Uani d 1
O O1 0.68144(13) 0.57388(13) 0.23745(9) 0.0259(3) Uani d 1
O O2 0.61370(12) 0.62253(12) 0.37220(10) 0.0246(3) Uani d 1
O O3 1.12442(14) 0.47396(15) 0.27278(10) 0.0365(4) Uani d 1
O O4 1.26945(12) 0.58443(12) 0.39692(9) 0.0227(3) Uani d 1
O O5 1.04549(19) 0.88253(14) 0.63216(12) 0.0452(4) Uani d 1
O O6 0.9456(3) 1.19974(16) 1.00090(13) 0.0647(6) Uani d 1
O O7 0.96088(15) 1.33297(13) 0.90640(10) 0.0317(3) Uani d 1
O O8 0.38256(12) 0.52467(12) 0.19883(9) 0.0232(3) Uani d 1
H H8A 0.3101 0.5163 0.1669 0.035 Uiso d 1
O O9 0.37382(12) 0.47321(12) -0.01679(9) 0.0201(3) Uani d 1
O O10 0.19251(12) 0.48316(14) 0.03385(9) 0.0276(3) Uani d 1
O O11 -0.04930(13) 0.41016(13) 0.10764(9) 0.0273(3) Uani d 1
H H11C 0.0096 0.4312 0.1542 0.041 Uiso d 1
H H11B -0.0564 0.3373 0.0892 0.041 Uiso d 1
C C1 0.69815(16) 0.60245(15) 0.32513(13) 0.0181(4) Uani d 1
C C2 0.83225(16) 0.61642(16) 0.38234(13) 0.0181(3) Uani d 1
C C3 0.86212(18) 0.67324(17) 0.47696(13) 0.0220(4) Uani d 1
H H3 0.7983 0.7003 0.5048 0.026 Uiso calc 1
C C4 0.98548(18) 0.69027(17) 0.53052(13) 0.0218(4) Uani d 1
C C5 1.07941(17) 0.64785(17) 0.48890(13) 0.0207(4) Uani d 1
H H5 1.1624 0.6590 0.5243 0.025 Uiso calc 1
C C6 1.05137(16) 0.58879(16) 0.39482(13) 0.0178(3) Uani d 1
C C7 0.92757(16) 0.57357(16) 0.34194(13) 0.0183(3) Uani d 1
H H7 0.9083 0.5344 0.2790 0.022 Uiso calc 1
C C8 1.15489(17) 0.54426(17) 0.35035(13) 0.0196(4) Uani d 1
C C9 1.0155(2) 0.75553(19) 0.63185(14) 0.0292(4) Uani d 1
H H9A 0.9419 0.7364 0.6607 0.035 Uiso calc 1
H H9B 1.0883 0.7317 0.6670 0.035 Uiso calc 1
C C10 1.0283(2) 0.96143(19) 0.70759(15) 0.0305(5) Uani d 1
C C11 1.0339(2) 1.0796(2) 0.69535(16) 0.0354(5) Uani d 1
H H11A 1.0513 1.1008 0.6398 0.043 Uiso calc 1
C C12 1.0135(2) 1.16559(19) 0.76603(15) 0.0322(5) Uani d 1
H H12 1.0173 1.2445 0.7574 0.039 Uiso calc 1
C C13 0.9876(2) 1.13606(18) 0.84963(14) 0.0278(4) Uani d 1
C C14 0.9858(2) 1.01857(19) 0.86166(14) 0.0314(5) Uani d 1
H H14 0.9703 0.9978 0.9178 0.038 Uiso calc 1
C C15 1.0067(2) 0.93086(19) 0.79161(15) 0.0302(4) Uani d 1
H H15 1.0062 0.8526 0.8011 0.036 Uiso calc 1
C C16 0.9625(2) 1.23029(19) 0.92573(15) 0.0319(5) Uani d 1
C C17 0.3333(2) 0.3129(2) 0.31646(18) 0.0360(5) Uani d 1
H H17 0.2630 0.3336 0.2814 0.043 Uiso calc 1
C C18 0.3308(2) 0.1927(2) 0.31594(18) 0.0369(5) Uani d 1
H H18 0.2599 0.1343 0.2813 0.044 Uiso calc 1
C C19 0.43397(19) 0.15844(17) 0.36717(14) 0.0243(4) Uani d 1
C C20 0.5346(2) 0.25099(19) 0.41887(15) 0.0310(5) Uani d 1
H H20 0.6052 0.2332 0.4557 0.037 Uiso calc 1
C C21 0.5296(2) 0.36940(18) 0.41536(15) 0.0295(4) Uani d 1
H H21 0.5984 0.4299 0.4502 0.035 Uiso calc 1
C C22 0.43494(19) 0.02873(18) 0.36358(14) 0.0253(4) Uani d 1
C C23 0.3213(2) -0.0578(2) 0.3382(2) 0.0446(6) Uani d 1
H H23 0.2427 -0.0344 0.3260 0.053 Uiso calc 1
C C24 0.3244(2) -0.1781(2) 0.3311(2) 0.0470(7) Uani d 1
H H24 0.2466 -0.2343 0.3132 0.056 Uiso calc 1
C C25 0.5422(2) -0.13569(19) 0.37404(17) 0.0345(5) Uani d 1
H H25 0.6193 -0.1615 0.3874 0.041 Uiso calc 1
C C26 0.5475(2) -0.01316(19) 0.38177(18) 0.0363(5) Uani d 1
H H26 0.6267 0.0410 0.3992 0.044 Uiso calc 1
C C27 0.6316(2) 0.80331(19) 0.14414(18) 0.0360(5) Uani d 1
H H27 0.7090 0.7782 0.1576 0.043 Uiso calc 1
C C28 0.6361(2) 0.92474(19) 0.14651(19) 0.0391(6) Uani d 1
H H28 0.7151 0.9790 0.1612 0.047 Uiso calc 1
C C29 0.52268(19) 0.96589(17) 0.12697(14) 0.0234(4) Uani d 1
C C30 0.4094(2) 0.87876(19) 0.10614(18) 0.0360(5) Uani d 1
H H30 0.3304 0.9010 0.0923 0.043 Uiso calc 1
C C31 0.4136(2) 0.75968(18) 0.10591(17) 0.0335(5) Uani d 1
H H31 0.3360 0.7035 0.0927 0.040 Uiso calc 1
C C32 0.5231(2) 1.09531(17) 0.12678(14) 0.0246(4) Uani d 1
C C33 0.6361(2) 1.1827(2) 0.1496(2) 0.0469(7) Uani d 1
H H33 0.7147 1.1611 0.1671 0.056 Uiso calc 1
C C34 0.6324(2) 1.3017(2) 0.1463(2) 0.0441(6) Uani d 1
H H34 0.7099 1.3582 0.1613 0.053 Uiso calc 1
C C35 0.4159(2) 1.2566(2) 0.10091(19) 0.0380(5) Uani d 1
H H35 0.3387 1.2809 0.0842 0.046 Uiso calc 1
C C36 0.4113(2) 1.1357(2) 0.1014(2) 0.0402(6) Uani d 1
H H36 0.3323 1.0811 0.0845 0.048 Uiso calc 1
C C37 0.25284(17) 0.46263(17) -0.02971(13) 0.0201(4) Uani d 1
H H37 0.2058 0.4377 -0.0913 0.024 Uiso calc 1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
O8 Zn1 O4 . 1_455 117.95(5)
O8 Zn1 O2 . . 106.38(6)
O4 Zn1 O2 1_455 . 135.67(5)
O8 Zn1 N1 . . 94.99(6)
O4 Zn1 N1 1_455 . 89.80(6)
O2 Zn1 N1 . . 86.21(6)
O8 Zn1 N2 . 1_565 103.51(6)
O4 Zn1 N2 1_455 1_565 84.47(6)
O2 Zn1 N2 . 1_565 85.46(6)
N1 Zn1 N2 . 1_565 161.21(7)
O8 Zn2 O9 . 2_665 167.15(5)
O8 Zn2 O1 . . 98.57(5)
O9 Zn2 O1 2_665 . 94.28(5)
O8 Zn2 N3 . . 91.44(6)
O9 Zn2 N3 2_665 . 87.99(6)
O1 Zn2 N3 . . 91.29(6)
O8 Zn2 N4 . 1_545 92.61(6)
O9 Zn2 N4 2_665 1_545 88.42(6)
O1 Zn2 N4 . 1_545 86.50(6)
N3 Zn2 N4 . 1_545 175.64(6)
O8 Zn2 O9 . . 94.40(5)
O9 Zn2 O9 2_665 . 72.79(5)
O1 Zn2 O9 . . 166.64(5)
N3 Zn2 O9 . . 91.54(5)
N4 Zn2 O9 1_545 . 89.77(6)
O7 Zn3 O7 2_676 1_444 180.00(9)
O7 Zn3 O10 2_676 2_565 88.28(6)
O7 Zn3 O10 1_444 2_565 91.72(6)
O7 Zn3 O10 2_676 . 91.72(6)
O7 Zn3 O10 1_444 . 88.28(6)
O10 Zn3 O10 2_565 . 180.0
O7 Zn3 O11 2_676 2_565 89.72(6)
O7 Zn3 O11 1_444 2_565 90.28(6)
O10 Zn3 O11 2_565 2_565 91.70(5)
O10 Zn3 O11 . 2_565 88.30(5)
O7 Zn3 O11 2_676 . 90.28(6)
O7 Zn3 O11 1_444 . 89.72(6)
O10 Zn3 O11 2_565 . 88.30(5)
O10 Zn3 O11 . . 91.70(5)
O11 Zn3 O11 2_565 . 180.0
C21 N1 C17 . . 116.84(18)
C21 N1 Zn1 . . 128.68(14)
C17 N1 Zn1 . . 113.80(13)
C25 N2 C24 . . 116.47(18)
C25 N2 Zn1 . 1_545 125.08(14)
C24 N2 Zn1 . 1_545 118.45(14)
C27 N3 C31 . . 116.70(17)
C27 N3 Zn2 . . 123.22(14)
C31 N3 Zn2 . . 120.02(13)
C35 N4 C34 . . 116.56(18)
C35 N4 Zn2 . 1_565 119.50(14)
C34 N4 Zn2 . 1_565 123.90(14)
C1 O1 Zn2 . . 134.32(12)
C1 O2 Zn1 . . 129.29(12)
C8 O4 Zn1 . 1_655 120.08(12)
C10 O5 C9 . . 118.20(17)
C16 O7 Zn3 . 1_666 127.97(14)
Zn1 O8 Zn2 . . 122.74(7)
Zn1 O8 H8A . . 121.8
Zn2 O8 H8A . . 113.0
C37 O9 Zn2 . 2_665 125.59(12)
C37 O9 Zn2 . . 126.48(12)
Zn2 O9 Zn2 2_665 . 107.21(5)
C37 O10 Zn3 . . 119.94(12)
Zn3 O11 H11C . . 109.6
Zn3 O11 H11B . . 108.5
H11C O11 H11B . . 106.9
O1 C1 O2 . . 126.58(17)
O1 C1 C2 . . 118.01(16)
O2 C1 C2 . . 115.41(16)
C7 C2 C3 . . 119.00(16)
C7 C2 C1 . . 121.06(16)
C3 C2 C1 . . 119.95(16)
C4 C3 C2 . . 121.16(17)
C4 C3 H3 . . 119.4
C2 C3 H3 . . 119.4
C5 C4 C3 . . 119.02(17)
C5 C4 C9 . . 121.19(17)
C3 C4 C9 . . 119.78(17)
C4 C5 C6 . . 120.92(17)
C4 C5 H5 . . 119.5
C6 C5 H5 . . 119.5
C5 C6 C7 . . 119.29(16)
C5 C6 C8 . . 120.27(16)
C7 C6 C8 . . 120.42(16)
C2 C7 C6 . . 120.59(17)
C2 C7 H7 . . 119.7
C6 C7 H7 . . 119.7
O3 C8 O4 . . 124.90(17)
O3 C8 C6 . . 119.41(16)
O4 C8 C6 . . 115.68(16)
O5 C9 C4 . . 107.03(17)
O5 C9 H9A . . 110.3
C4 C9 H9A . . 110.3
O5 C9 H9B . . 110.3
C4 C9 H9B . . 110.3
H9A C9 H9B . . 108.6
O5 C10 C15 . . 124.8(2)
O5 C10 C11 . . 115.2(2)
C15 C10 C11 . . 120.02(19)
C12 C11 C10 . . 119.8(2)
C12 C11 H11A . . 120.1
C10 C11 H11A . . 120.1
C11 C12 C13 . . 121.1(2)
C11 C12 H12 . . 119.4
C13 C12 H12 . . 119.4
C12 C13 C14 . . 118.23(19)
C12 C13 C16 . . 120.70(19)
C14 C13 C16 . . 121.1(2)
C13 C14 C15 . . 121.5(2)
C13 C14 H14 . . 119.2
C15 C14 H14 . . 119.2
C10 C15 C14 . . 119.2(2)
C10 C15 H15 . . 120.4
C14 C15 H15 . . 120.4
O6 C16 O7 . . 126.2(2)
O6 C16 C13 . . 117.7(2)
O7 C16 C13 . . 116.2(2)
N1 C17 C18 . . 123.3(2)
N1 C17 H17 . . 118.3
C18 C17 H17 . . 118.3
C17 C18 C19 . . 120.0(2)
C17 C18 H18 . . 120.0
C19 C18 H18 . . 120.0
C18 C19 C20 . . 116.58(18)
C18 C19 C22 . . 120.40(18)
C20 C19 C22 . . 123.01(18)
C21 C20 C19 . . 119.73(19)
C21 C20 H20 . . 120.1
C19 C20 H20 . . 120.1
N1 C21 C20 . . 123.52(19)
N1 C21 H21 . . 118.2
C20 C21 H21 . . 118.2
C26 C22 C23 . . 116.44(19)
C26 C22 C19 . . 122.63(18)
C23 C22 C19 . . 120.89(18)
C24 C23 C22 . . 120.1(2)
C24 C23 H23 . . 119.9
C22 C23 H23 . . 119.9
N2 C24 C23 . . 123.5(2)
N2 C24 H24 . . 118.3
C23 C24 H24 . . 118.3
N2 C25 C26 . . 123.65(19)
N2 C25 H25 . . 118.2
C26 C25 H25 . . 118.2
C25 C26 C22 . . 119.84(19)
C25 C26 H26 . . 120.1
C22 C26 H26 . . 120.1
N3 C27 C28 . . 123.4(2)
N3 C27 H27 . . 118.3
C28 C27 H27 . . 118.3
C27 C28 C29 . . 120.0(2)
C27 C28 H28 . . 120.0
C29 C28 H28 . . 120.0
C30 C29 C28 . . 116.08(18)
C30 C29 C32 . . 122.09(18)
C28 C29 C32 . . 121.82(18)
C31 C30 C29 . . 120.14(19)
C31 C30 H30 . . 119.9
C29 C30 H30 . . 119.9
N3 C31 C30 . . 123.60(19)
N3 C31 H31 . . 118.2
C30 C31 H31 . . 118.2
C36 C32 C33 . . 115.77(19)
C36 C32 C29 . . 122.15(19)
C33 C32 C29 . . 122.05(19)
C34 C33 C32 . . 120.2(2)
C34 C33 H33 . . 119.9
C32 C33 H33 . . 119.9
N4 C34 C33 . . 123.5(2)
N4 C34 H34 . . 118.2
C33 C34 H34 . . 118.2
N4 C35 C36 . . 123.6(2)
N4 C35 H35 . . 118.2
C36 C35 H35 . . 118.2
C35 C36 C32 . . 120.4(2)
C35 C36 H36 . . 119.8
C32 C36 H36 . . 119.8
O10 C37 O9 . . 124.68(17)
O10 C37 H37 . . 117.7
O9 C37 H37 . . 117.7
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
Zn1 O8 . 1.8985(13)
Zn1 O4 1_455 2.0186(13)
Zn1 O2 . 2.0223(13)
Zn1 N1 . 2.2030(16)
Zn1 N2 1_565 2.2524(17)
Zn2 O8 . 1.9473(13)
Zn2 O9 2_665 2.1317(13)
Zn2 O1 . 2.1435(13)
Zn2 N3 . 2.1751(16)
Zn2 N4 1_545 2.1960(16)
Zn2 O9 . 2.2783(13)
Zn3 O7 2_676 2.0934(14)
Zn3 O7 1_444 2.0934(14)
Zn3 O10 2_565 2.0987(13)
Zn3 O10 . 2.0987(13)
Zn3 O11 2_565 2.1176(14)
Zn3 O11 . 2.1176(14)
N1 C21 . 1.330(3)
N1 C17 . 1.337(3)
N2 C25 . 1.328(3)
N2 C24 . 1.337(3)
N2 Zn1 1_545 2.2525(17)
N3 C27 . 1.329(3)
N3 C31 . 1.330(3)
N4 C35 . 1.323(3)
N4 C34 . 1.326(3)
N4 Zn2 1_565 2.1960(16)
O1 C1 . 1.250(2)
O2 C1 . 1.262(2)
O3 C8 . 1.238(2)
O4 C8 . 1.269(2)
O4 Zn1 1_655 2.0186(13)
O5 C10 . 1.370(2)
O5 C9 . 1.434(3)
O6 C16 . 1.246(3)
O7 C16 . 1.259(3)
O7 Zn3 1_666 2.0934(14)
O8 H8A . 0.8198
O9 C37 . 1.265(2)
O9 Zn2 2_665 2.1317(13)
O10 C37 . 1.240(2)
O11 H11C . 0.8201
O11 H11B . 0.8201
C1 C2 . 1.510(2)
C2 C7 . 1.391(2)
C2 C3 . 1.391(3)
C3 C4 . 1.387(3)
C3 H3 . 0.9300
C4 C5 . 1.385(3)
C4 C9 . 1.505(3)
C5 C6 . 1.392(2)
C5 H5 . 0.9300
C6 C7 . 1.390(2)
C6 C8 . 1.506(2)
C7 H7 . 0.9300
C9 H9A . 0.9700
C9 H9B . 0.9700
C10 C15 . 1.384(3)
C10 C11 . 1.389(3)
C11 C12 . 1.383(3)
C11 H11A . 0.9300
C12 C13 . 1.388(3)
C12 H12 . 0.9300
C13 C14 . 1.385(3)
C13 C16 . 1.515(3)
C14 C15 . 1.392(3)
C14 H14 . 0.9300
C15 H15 . 0.9300
C17 C18 . 1.373(3)
C17 H17 . 0.9300
C18 C19 . 1.388(3)
C18 H18 . 0.9300
C19 C20 . 1.387(3)
C19 C22 . 1.482(3)
C20 C21 . 1.378(3)
C20 H20 . 0.9300
C21 H21 . 0.9300
C22 C26 . 1.382(3)
C22 C23 . 1.384(3)
C23 C24 . 1.374(3)
C23 H23 . 0.9300
C24 H24 . 0.9300
C25 C26 . 1.381(3)
C25 H25 . 0.9300
C26 H26 . 0.9300
C27 C28 . 1.379(3)
C27 H27 . 0.9300
C28 C29 . 1.388(3)
C28 H28 . 0.9300
C29 C30 . 1.387(3)
C29 C32 . 1.484(3)
C30 C31 . 1.374(3)
C30 H30 . 0.9300
C31 H31 . 0.9300
C32 C36 . 1.380(3)
C32 C33 . 1.385(3)
C33 C34 . 1.382(3)
C33 H33 . 0.9300
C34 H34 . 0.9300
C35 C36 . 1.379(3)
C35 H35 . 0.9300
C36 H36 . 0.9300
C37 H37 . 0.9300
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
O8 H8A O10 . 0.82 2.08 2.8080(18) 148.2
O11 H11C O3 1_455 0.82 1.89 2.704(2) 170.8
O11 H11B O6 1_444 0.82 1.88 2.637(2) 154.1
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion
O4 Zn1 O8 Zn2 1_455 173.96(7)
O2 Zn1 O8 Zn2 . -6.10(10)
N1 Zn1 O8 Zn2 . -93.61(9)
N2 Zn1 O8 Zn2 1_565 83.08(9)
Zn2 O1 C1 O2 . -6.0(3)
Zn2 O1 C1 C2 . 174.75(12)
Zn1 O2 C1 O1 . 15.9(3)
Zn1 O2 C1 C2 . -164.84(12)
O1 C1 C2 C7 . -14.0(3)
O2 C1 C2 C7 . 166.67(17)
O1 C1 C2 C3 . 165.80(17)
O2 C1 C2 C3 . -13.5(2)
C7 C2 C3 C4 . 1.6(3)
C1 C2 C3 C4 . -178.21(17)
C2 C3 C4 C5 . -1.1(3)
C2 C3 C4 C9 . 178.09(18)
C3 C4 C5 C6 . -0.1(3)
C9 C4 C5 C6 . -179.25(18)
C4 C5 C6 C7 . 0.7(3)
C4 C5 C6 C8 . 179.41(17)
C3 C2 C7 C6 . -0.9(3)
C1 C2 C7 C6 . 178.87(16)
C5 C6 C7 C2 . -0.2(3)
C8 C6 C7 C2 . -178.89(17)
Zn1 O4 C8 O3 1_655 19.7(3)
Zn1 O4 C8 C6 1_655 -159.61(12)
C5 C6 C8 O3 . 167.30(19)
C7 C6 C8 O3 . -14.0(3)
C5 C6 C8 O4 . -13.4(3)
C7 C6 C8 O4 . 165.33(17)
C10 O5 C9 C4 . 155.44(19)
C5 C4 C9 O5 . 94.7(2)
C3 C4 C9 O5 . -84.4(2)
C9 O5 C10 C15 . 12.4(3)
C9 O5 C10 C11 . -167.7(2)
O5 C10 C11 C12 . 177.9(2)
C15 C10 C11 C12 . -2.2(3)
C10 C11 C12 C13 . 0.1(4)
C11 C12 C13 C14 . 1.7(3)
C11 C12 C13 C16 . -178.6(2)
C12 C13 C14 C15 . -1.3(3)
C16 C13 C14 C15 . 179.0(2)
O5 C10 C15 C14 . -177.6(2)
C11 C10 C15 C14 . 2.5(3)
C13 C14 C15 C10 . -0.8(3)
Zn3 O7 C16 O6 1_666 25.4(4)
Zn3 O7 C16 C13 1_666 -154.50(14)
C12 C13 C16 O6 . -176.7(2)
C14 C13 C16 O6 . 3.0(3)
C12 C13 C16 O7 . 3.2(3)
C14 C13 C16 O7 . -177.1(2)
C21 N1 C17 C18 . -1.1(4)
Zn1 N1 C17 C18 . 170.3(2)
N1 C17 C18 C19 . -0.2(4)
C17 C18 C19 C20 . 1.5(4)
C17 C18 C19 C22 . -177.2(2)
C18 C19 C20 C21 . -1.6(3)
C22 C19 C20 C21 . 177.0(2)
C17 N1 C21 C20 . 0.9(3)
Zn1 N1 C21 C20 . -168.91(17)
C19 C20 C21 N1 . 0.4(4)
C18 C19 C22 C26 . 155.2(2)
C20 C19 C22 C26 . -23.4(3)
C18 C19 C22 C23 . -22.5(3)
C20 C19 C22 C23 . 158.9(2)
C26 C22 C23 C24 . -0.8(4)
C19 C22 C23 C24 . 177.0(2)
C25 N2 C24 C23 . 0.1(4)
Zn1 N2 C24 C23 1_545 -179.3(2)
C22 C23 C24 N2 . 0.7(5)
C24 N2 C25 C26 . -0.9(4)
Zn1 N2 C25 C26 1_545 178.47(19)
N2 C25 C26 C22 . 0.8(4)
C23 C22 C26 C25 . 0.1(4)
C19 C22 C26 C25 . -177.7(2)
C31 N3 C27 C28 . -0.9(4)
Zn2 N3 C27 C28 . -178.0(2)
N3 C27 C28 C29 . 0.1(4)
C27 C28 C29 C30 . 0.2(4)
C27 C28 C29 C32 . -178.7(2)
C28 C29 C30 C31 . 0.2(4)
C32 C29 C30 C31 . 179.1(2)
C27 N3 C31 C30 . 1.4(4)
Zn2 N3 C31 C30 . 178.54(19)
C29 C30 C31 N3 . -1.0(4)
C30 C29 C32 C36 . -3.2(3)
C28 C29 C32 C36 . 175.7(2)
C30 C29 C32 C33 . 178.6(2)
C28 C29 C32 C33 . -2.5(3)
C36 C32 C33 C34 . 0.1(4)
C29 C32 C33 C34 . 178.4(2)
C35 N4 C34 C33 . -0.7(4)
Zn2 N4 C34 C33 1_565 176.7(2)
C32 C33 C34 N4 . 0.7(5)
C34 N4 C35 C36 . 0.0(4)
Zn2 N4 C35 C36 1_565 -177.6(2)
N4 C35 C36 C32 . 0.8(4)
C33 C32 C36 C35 . -0.8(4)
C29 C32 C36 C35 . -179.1(2)
Zn3 O10 C37 O9 . 166.10(14)
Zn2 O9 C37 O10 2_665 -168.24(14)
Zn2 O9 C37 O10 . 0.8(3)

_cod_database_fobs_code 2021750
